ID: ALA4764570

Max Phase: Preclinical

Molecular Formula: C23H28ClN5O2

Molecular Weight: 441.96

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCN1CCN(CC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)CC1

Standard InChI:  InChI=1S/C23H28ClN5O2/c1-27(2)9-10-28-11-13-29(14-12-28)16-22(30)25-19-6-3-17(4-7-19)23-26-20-15-18(24)5-8-21(20)31-23/h3-8,15H,9-14,16H2,1-2H3,(H,25,30)

Standard InChI Key:  ISLSIDOVMYQMKU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 441.96

Molecular Weight (Monoisotopic): 441.1932

AlogP: 3.27

#Rotatable Bonds: 7

Polar Surface Area: 64.85

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.97

CX Basic pKa: 8.72

CX LogP: 2.94

CX LogD: 1.60

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -2.13

References

1. Osmaniye D,Korkut Çelikateş B,Sağlık BN,Levent S,Acar Çevik U,Kaya Çavuşoğlu B,Ilgın S,Özkay Y,Kaplancıklı ZA.  (2021)  Synthesis of some new benzoxazole derivatives and investigation of their anticancer activities.,  210  [PMID:33183865] [10.1016/j.ejmech.2020.112979]

Source

Source(1):

• Scientific Literature